1-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole

• ChemBase编号: 426634
• 分子式: C17H23N7
• 平均质量: 325.41142
• 单一同位素质量: 325.20149377
• SMILES: c1(c2n(C(c3n(ncc3)C)CC)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: CCC(n1ccnc1c1nn2c(c1)CNCCC2)c1ccnn1C
• InChI: InChI=1S/C17H23N7/c1-3-15(16-5-7-20-22(16)2)23-10-8-19-17(23)14-11-13-12-18-6-4-9-24(13)21-14/h5,7-8,10-11,15,18H,3-4,6,9,12H2,1-2H3
• InChIKey: SVLZLVXYJGODRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
• IUPAC传统名: 1-[1-(2-methylpyrazol-3-yl)propyl]-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
• 别名: 2-{1-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1H-imidazol-2-yl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7789236
• LogD (pH = 7.4): -0.15389523
• Log P: 1.295149
• 摩尔折射率: 125.9007 cm^3
• 极化性: 35.91194 Å^3
• 极化表面积: 65.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.62
• LOG S: -1.35
• 极化表面积: 65.49 Å^2
• 可自由旋转的化学键: 4